| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)[C@H]1c2cccc3c2c(ccc3)[C@H]1NS(=O)(=O)c4ccc(cc4)Cl |
| Molar mass | 415.1247 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.38351 |
| Number of basis functions | 476 |
| Zero Point Vibrational Energy | 0.460911 |
| InChI | InChI=1/C22H24ClN2O2S/c1-3-25(4-2)22-19-10-6-8-15-7-5-9-18(20(15)19)21(22)24-28(26,27)17-13-11-16(23)12-14-17/h5-14,21-22,25H,3-4H2,1-2H3,(H,24,26,27)/t21-,22+/m1/s1/f/h24H |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1961.965583 |
| Input SMILES | CC[NH+]([C@@H]1[C@H](NS(=O)(=O)c2ccc(cc2)Cl)c2c3c1cccc3ccc2)CC |
| Number of orbitals | 476 |
| Number of virtual orbitals | 367 |
| Standard InChI | InChI=1S/C22H24ClN2O2S/c1-3-25(4-2)22-19-10-6-8-15-7-5-9-18(20(15)19)21(22)24-28(26,27)17-13-11-16(23)12-14-17/h5-14,21-22,25H,3-4H2,1-2H3,(H,24,26,27)/t21-,22+/m1/s1 |
| Total Energy | -1961.942436 |
| Entropy | 2.645447D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1961.941492 |
| Standard InChI Key | InChIKey=CLUIORIWVLJZFO-YADHBBJMSA-N |
| Final Isomeric SMILES | CC[NH](CC)[C@H]1[C]2[CH]C=C[C]3C=CC=C([C]23)[C@H]1N[S]([O])(=O)[C]4[CH][CH][C](Cl)[CH][CH]4 |
| SMILES | CC[NH]([C@@H]1[C@H](N[S@]([O])(=O)[C]2[CH][CH][C]([CH][CH]2)Cl)[C]2[C]3[C]1[CH][CH]=[CH][C]3[CH]=[CH][CH]=2)CC |
| Gibbs energy | -1962.020366 |
| Thermal correction to Energy | 0.484057 |
| Thermal correction to Enthalpy | 0.485002 |
| Thermal correction to Gibbs energy | 0.406128 |
